The prediction of X2B6 monolayers with ultrahigh carrier mobility
Two-dimensional (2D) materials present novel electronic and catalytic performances, showing a promising application as nano-device. In this investigation, a family of 2D material, X2B6 (X = K, Na and Rb), is predicted with puckered crystal structure by elemental mutation method. The dynamic and ther...
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Frontiers Media S.A.
2025-01-01
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| Series: | Frontiers in Physics |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fphy.2024.1534301/full |
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| author | Xiuzhi Du Zhaoming Huang |
| author_facet | Xiuzhi Du Zhaoming Huang |
| author_sort | Xiuzhi Du |
| collection | DOAJ |
| description | Two-dimensional (2D) materials present novel electronic and catalytic performances, showing a promising application as nano-device. In this investigation, a family of 2D material, X2B6 (X = K, Na and Rb), is predicted with puckered crystal structure by elemental mutation method. The dynamic and thermal stability of the X2B6 monolayer is addressed. The anisotropic mechanical properties of the X2B6 monolayer is obtained by the Young’s modulus (296–406 N/m) and the Poisson’s ratio (0.36–0.35). Interestingly, the K2B6 and Rb2B6 monolayers demonstrate a metallic band structure, while the Na2B6 monolayer is a semiconductor with an ultra-narrow bandgap only about 0.42 eV. Then, the ultra-high electron mobility in the Na2B6 monolayer is calculated as about 9942 cm2.V−1.s−1, and the excellent optical performance of the Na2B6 monolayer is also addressed. More importantly, the advantageous catalytic activity in hydrogen evolution reduction (HER) and oxygen evolution reactions (OER) is explored in these X2B6 monolayers. Our work suggests a theoretical guidance to use the X2B6 monolayer as a high-speed electronic devices and highly efficient catalyst. |
| format | Article |
| id | doaj-art-15ca7c0c043e4202a09a3e252be36a96 |
| institution | Kabale University |
| issn | 2296-424X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Frontiers Media S.A. |
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| series | Frontiers in Physics |
| spelling | doaj-art-15ca7c0c043e4202a09a3e252be36a962025-01-20T05:23:50ZengFrontiers Media S.A.Frontiers in Physics2296-424X2025-01-011210.3389/fphy.2024.15343011534301The prediction of X2B6 monolayers with ultrahigh carrier mobilityXiuzhi Du0Zhaoming Huang1School of Electrical Engineering, Chuzhou Polytechnical, Chuzhou, ChinaSchool of Mechanical Engineering, Wanjiang University of Technology, Ma’anshan, ChinaTwo-dimensional (2D) materials present novel electronic and catalytic performances, showing a promising application as nano-device. In this investigation, a family of 2D material, X2B6 (X = K, Na and Rb), is predicted with puckered crystal structure by elemental mutation method. The dynamic and thermal stability of the X2B6 monolayer is addressed. The anisotropic mechanical properties of the X2B6 monolayer is obtained by the Young’s modulus (296–406 N/m) and the Poisson’s ratio (0.36–0.35). Interestingly, the K2B6 and Rb2B6 monolayers demonstrate a metallic band structure, while the Na2B6 monolayer is a semiconductor with an ultra-narrow bandgap only about 0.42 eV. Then, the ultra-high electron mobility in the Na2B6 monolayer is calculated as about 9942 cm2.V−1.s−1, and the excellent optical performance of the Na2B6 monolayer is also addressed. More importantly, the advantageous catalytic activity in hydrogen evolution reduction (HER) and oxygen evolution reactions (OER) is explored in these X2B6 monolayers. Our work suggests a theoretical guidance to use the X2B6 monolayer as a high-speed electronic devices and highly efficient catalyst.https://www.frontiersin.org/articles/10.3389/fphy.2024.1534301/fulltwo-dimensional materialX2B6mobilitycatalystfirst-principle calculations |
| spellingShingle | Xiuzhi Du Zhaoming Huang The prediction of X2B6 monolayers with ultrahigh carrier mobility Frontiers in Physics two-dimensional material X2B6 mobility catalyst first-principle calculations |
| title | The prediction of X2B6 monolayers with ultrahigh carrier mobility |
| title_full | The prediction of X2B6 monolayers with ultrahigh carrier mobility |
| title_fullStr | The prediction of X2B6 monolayers with ultrahigh carrier mobility |
| title_full_unstemmed | The prediction of X2B6 monolayers with ultrahigh carrier mobility |
| title_short | The prediction of X2B6 monolayers with ultrahigh carrier mobility |
| title_sort | prediction of x2b6 monolayers with ultrahigh carrier mobility |
| topic | two-dimensional material X2B6 mobility catalyst first-principle calculations |
| url | https://www.frontiersin.org/articles/10.3389/fphy.2024.1534301/full |
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